Chemical Components in the PDB

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5SK : Summary

Code

5SK

One-letter code

X

Molecule name

~{N}-[(2~{R})-butan-2-yl]-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 ~{N}-[(2~{R})-butan-2-yl]-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine

Formula

C14 H17 N5

Formal charge

0

Molecular weight

255.318 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC[CH](C)Nc1nc2ccccc2n3c(C)nnc13
SMILES OpenEye OEToolkits 2.0.4 CCC(C)Nc1c2nnc(n2c3ccccc3n1)C
Canonical SMILES CACTVS 3.385 CC[C@@H](C)Nc1nc2ccccc2n3c(C)nnc13
Canonical SMILES OpenEye OEToolkits 2.0.4 CC[C@@H](C)Nc1c2nnc(n2c3ccccc3n1)C

IUPAC InChI

InChI=1S/C14H17N5/c1-4-9(2)15-13-14-18-17-10(3)19(14)12-8-6-5-7-11(12)16-13/h5-9H,4H2,1-3H3,(H,15,16)/t9-/m1/s1

IUPAC InChI key

NPOOPJOEQAWGNZ-SECBINFHSA-N
5SK

wwPDB Information

Atom count

36 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-11-21

Last modified at

2016-10-28

Status

Released

Obsoleted

Not Assigned



5SK : Atoms of Molecule

Total Number of Atoms: 36
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAA C C1 N N N 0 4.474 -0.372 1.732
2 CAH C C2 N N N 0 4.613 0.037 0.264
3 CAR C C3 R N N 0 3.277 0.586 -0.241
4 CAC C C4 N N N 0 3.448 1.11 -1.669
5 NAL N N1 N N N 0 2.274 -0.482 -0.23
6 CAN C C5 N Y N 0 0.932 -0.169 -0.134
7 NAK N N2 N Y N 0 0.554 1.087 -0.053
8 CAO C C6 N Y N 0 -0.758 1.425 0.041
9 CAF C C7 N Y N 0 -1.126 2.774 0.126
10 CAD C C8 N Y N 0 -2.454 3.119 0.222
11 CAE C C9 N Y N 0 -3.435 2.138 0.237
12 CAG C C10 N Y N 0 -3.091 0.806 0.154
13 CAP C C11 N Y N 0 -1.756 0.436 0.056
14 NAS N N3 N Y N 0 -1.4 -0.9 -0.027
15 CAQ C C12 N Y N 0 -0.072 -1.235 -0.129
16 NAJ N N4 N Y N 0 -0.014 -2.548 -0.199
17 NAI N N5 N Y N 0 -1.207 -3.031 -0.153
18 CAM C C13 N Y N 0 -2.082 -2.061 -0.04
19 CAB C C14 N N N 0 -3.578 -2.217 0.045
20 H1 H H1 N N N 0 4.19 0.496 2.326
21 H2 H H2 N N N 0 3.707 -1.141 1.823
22 H3 H H3 N N N 0 5.425 -0.764 2.091
23 H4 H H4 N N N 0 5.38 0.806 0.172
24 H5 H H5 N N N 0 4.896 -0.832 -0.33
25 H6 H H6 N N N 0 2.95 1.398 0.407
26 H7 H H7 N N N 0 3.775 0.297 -2.317
27 H8 H H8 N N N 0 2.496 1.501 -2.029
28 H9 H H9 N N N 0 4.194 1.904 -1.677
29 H10 H H10 N N N 0 2.553 -1.409 -0.29
30 H11 H H11 N N N 0 -0.368 3.543 0.116
31 H12 H H12 N N N 0 -2.735 4.16 0.288
32 H13 H H13 N N N 0 -4.475 2.421 0.314
33 H14 H H14 N N N 0 -3.861 0.048 0.166
34 H15 H H15 N N N 0 -3.887 -2.197 1.091
35 H16 H H16 N N N 0 -4.06 -1.4 -0.491
36 H17 H H17 N N N 0 -3.871 -3.168 -0.401



5SK : Chemical Bonds

Total Number of Bonds: 38
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 NAI NAJ N N sing 1.29 N Y
2 NAI CAM N C doub 1.31 N Y
3 NAJ CAQ N C doub 1.32 N Y
4 CAA CAH C C sing 1.53 N N
5 CAR CAH C C sing 1.53 N N
6 CAR NAL C N sing 1.47 N N
7 CAR CAC C C sing 1.53 N N
8 CAM CAB C C sing 1.51 N N
9 CAM NAS C N sing 1.35 N Y
10 NAL CAN N C sing 1.38 N N
11 CAQ CAN C C sing 1.46 N Y
12 CAQ NAS C N sing 1.37 N Y
13 CAN NAK C N doub 1.31 N Y
14 NAS CAP N C sing 1.39 N Y
15 NAK CAO N C sing 1.36 N Y
16 CAP CAO C C doub 1.41 N Y
17 CAP CAG C C sing 1.39 N Y
18 CAO CAF C C sing 1.4 N Y
19 CAG CAE C C doub 1.38 N Y
20 CAF CAD C C doub 1.38 N Y
21 CAE CAD C C sing 1.39 N Y
22 CAA H1 C H sing 1.09 N N
23 CAA H2 C H sing 1.09 N N
24 CAA H3 C H sing 1.09 N N
25 CAH H4 C H sing 1.09 N N
26 CAH H5 C H sing 1.09 N N
27 CAR H6 C H sing 1.09 N N
28 CAC H7 C H sing 1.09 N N
29 CAC H8 C H sing 1.09 N N
30 CAC H9 C H sing 1.09 N N
31 NAL H10 N H sing 0.97 N N
32 CAF H11 C H sing 1.08 N N
33 CAD H12 C H sing 1.08 N N
34 CAE H13 C H sing 1.08 N N
35 CAG H14 C H sing 1.08 N N
36 CAB H15 C H sing 1.09 N N
37 CAB H16 C H sing 1.09 N N
38 CAB H17 C H sing 1.09 N N



5SK : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
5SK 5eww Open in New Window Bound ligand 1 1